The material structure described by CaMg6Fe crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) atoms. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one Fe(1) atom. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Fe(1) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_CaMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.842
_cell_length_b   6.175
_cell_length_c   6.702
_cell_angle_alpha   117.433
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.833
_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
  Ca  Ca0  1  1.000  0.805  0.611  1.0
  Fe  Fe1  1  0.500  0.638  0.276  1.0
  Mg  Mg2  1  1.000  0.341  0.159  1.0
  Mg  Mg3  1  1.000  0.818  0.159  1.0
  Mg  Mg4  1  1.000  0.337  0.673  1.0
  Mg  Mg5  1  0.500  0.199  0.881  1.0
  Mg  Mg6  1  0.500  0.682  0.881  1.0
  Mg  Mg7  1  0.500  0.180  0.359  1.0
[/CIF]
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The material structure described by CaMg6Fe crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) atoms. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one Fe(1) atom. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Fe(1) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_CaMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.842
_cell_length_b   6.175
_cell_length_c   6.702
_cell_angle_alpha   117.433
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.833
_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
  Ca  Ca0  1  1.000  0.805  0.611  1.0
  Fe  Fe1  1  0.500  0.638  0.276  1.0
  Mg  Mg2  1  1.000  0.341  0.159  1.0
  Mg  Mg3  1  1.000  0.818  0.159  1.0
  Mg  Mg4  1  1.000  0.337  0.673  1.0
  Mg  Mg5  1  0.500  0.199  0.881  1.0
  Mg  Mg6  1  0.500  0.682  0.881  1.0
  Mg  Mg7  1  0.500  0.180  0.359  1.0
[/CIF]
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