The material described by NaCa3MgFe(Si2O7)2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(2), one O(3), one O(5), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(14), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. Mg(1) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form MgO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. Fe(1) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(12), one O(14), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(11), one O(13), one O(2), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(14), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(1)O4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(13), one O(4), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Ca(1), one Ca(3), and one Si(1) atom to form a mixture of distorted corner and edge-sharing ONaCa2Si tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Ca(1), one Ca(2), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Na(1), one Ca(2), one Ca(3), and one Si(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Mg(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Fe(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Mg(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Fe(1), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Ca(3), one Mg(1), and one Si(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Fe(1), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mg(1), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Ca(3), one Fe(1), and one Si(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Ca(2), one Si(2), and one Si(4) atom. In the fourteenth O site, O(14) is bonded to one Ca(1), one Ca(3), one Si(1), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCa2Si2 tetrahedra. is represented by the CIF card [CIF]
data_NaCa3MgFe(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   7.888
_cell_length_c   7.934
_cell_angle_alpha   89.560
_cell_angle_beta   89.230
_cell_angle_gamma   89.295
_symmetry_Int_Tables_number   1
_cell_volume   318.172
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.503  0.823  0.333  1.0
  Ca  Ca1  1  0.496  0.349  0.180  1.0
  Ca  Ca2  1  0.513  0.165  0.653  1.0
  Ca  Ca3  1  0.491  0.664  0.832  1.0
  Mg  Mg4  1  1.000  0.501  0.500  1.0
  Fe  Fe5  1  0.004  0.001  0.001  1.0
  Si  Si6  1  0.940  0.634  0.134  1.0
  Si  Si7  1  0.063  0.145  0.364  1.0
  Si  Si8  1  0.935  0.357  0.855  1.0
  Si  Si9  1  0.060  0.862  0.646  1.0
  O  O10  1  0.257  0.626  0.122  1.0
  O  O11  1  0.747  0.163  0.366  1.0
  O  O12  1  0.252  0.350  0.851  1.0
  O  O13  1  0.745  0.870  0.667  1.0
  O  O14  1  0.795  0.576  0.308  1.0
  O  O15  1  0.198  0.094  0.179  1.0
  O  O16  1  0.782  0.410  0.683  1.0
  O  O17  1  0.220  0.928  0.817  1.0
  O  O18  1  0.198  0.680  0.604  1.0
  O  O19  1  0.788  0.180  0.919  1.0
  O  O20  1  0.225  0.313  0.421  1.0
  O  O21  1  0.801  0.815  0.074  1.0
  O  O22  1  0.175  0.996  0.497  1.0
  O  O23  1  0.811  0.498  0.994  1.0
[/CIF]
.
The material described by NaCa3MgFe(Si2O7)2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(2), one O(3), one O(5), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(14), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. Mg(1) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form MgO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. Fe(1) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(12), one O(14), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(11), one O(13), one O(2), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(14), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(1)O4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(13), one O(4), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Ca(1), one Ca(3), and one Si(1) atom to form a mixture of distorted corner and edge-sharing ONaCa2Si tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Ca(1), one Ca(2), and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Na(1), one Ca(2), one Ca(3), and one Si(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Mg(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Fe(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Mg(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Fe(1), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Ca(3), one Mg(1), and one Si(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Fe(1), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mg(1), and one Si(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Ca(3), one Fe(1), and one Si(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Ca(2), one Si(2), and one Si(4) atom. In the fourteenth O site, O(14) is bonded to one Ca(1), one Ca(3), one Si(1), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCa2Si2 tetrahedra. is represented by the CIF card [CIF]
data_NaCa3MgFe(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   7.888
_cell_length_c   7.934
_cell_angle_alpha   89.560
_cell_angle_beta   89.230
_cell_angle_gamma   89.295
_symmetry_Int_Tables_number   1
_cell_volume   318.172
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.503  0.823  0.333  1.0
  Ca  Ca1  1  0.496  0.349  0.180  1.0
  Ca  Ca2  1  0.513  0.165  0.653  1.0
  Ca  Ca3  1  0.491  0.664  0.832  1.0
  Mg  Mg4  1  1.000  0.501  0.500  1.0
  Fe  Fe5  1  0.004  0.001  0.001  1.0
  Si  Si6  1  0.940  0.634  0.134  1.0
  Si  Si7  1  0.063  0.145  0.364  1.0
  Si  Si8  1  0.935  0.357  0.855  1.0
  Si  Si9  1  0.060  0.862  0.646  1.0
  O  O10  1  0.257  0.626  0.122  1.0
  O  O11  1  0.747  0.163  0.366  1.0
  O  O12  1  0.252  0.350  0.851  1.0
  O  O13  1  0.745  0.870  0.667  1.0
  O  O14  1  0.795  0.576  0.308  1.0
  O  O15  1  0.198  0.094  0.179  1.0
  O  O16  1  0.782  0.410  0.683  1.0
  O  O17  1  0.220  0.928  0.817  1.0
  O  O18  1  0.198  0.680  0.604  1.0
  O  O19  1  0.788  0.180  0.919  1.0
  O  O20  1  0.225  0.313  0.421  1.0
  O  O21  1  0.801  0.815  0.074  1.0
  O  O22  1  0.175  0.996  0.497  1.0
  O  O23  1  0.811  0.498  0.994  1.0
[/CIF]
.