The material described by Ca2Zn3Ga crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Zn(1), three equivalent Zn(2), three equivalent Zn(3), and three equivalent Ga(1) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to three equivalent Zn(1), three equivalent Zn(2), three equivalent Zn(3), and three equivalent Ga(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(2), two equivalent Zn(3), and one Ga(1) atom. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(1), one Zn(3), and two equivalent Ga(1) atoms. In the third Zn site, Zn(3) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(2), two equivalent Zn(1), and one Ga(1) atom. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(1), one Zn(3), and two equivalent Zn(2) atoms. is represented by the CIF card [CIF]
data_Ca2Zn3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   7.298
_cell_angle_alpha   50.749
_cell_angle_beta   50.749
_cell_angle_gamma   45.872
_symmetry_Int_Tables_number   1
_cell_volume   124.745
_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  0.456  0.456  0.795  1.0
  Ca  Ca1  1  0.545  0.545  0.204  1.0
  Zn  Zn2  1  0.162  0.162  0.389  1.0
  Zn  Zn3  1  0.166  0.166  0.781  1.0
  Zn  Zn4  1  0.836  0.836  0.226  1.0
  Ga  Ga5  1  0.836  0.836  0.605  1.0
[/CIF]
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The material described by Ca2Zn3Ga crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Zn(1), three equivalent Zn(2), three equivalent Zn(3), and three equivalent Ga(1) atoms. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to three equivalent Zn(1), three equivalent Zn(2), three equivalent Zn(3), and three equivalent Ga(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(2), two equivalent Zn(3), and one Ga(1) atom. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(1), one Zn(3), and two equivalent Ga(1) atoms. In the third Zn site, Zn(3) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(2), two equivalent Zn(1), and one Ga(1) atom. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Zn(1), one Zn(3), and two equivalent Zn(2) atoms. is represented by the CIF card [CIF]
data_Ca2Zn3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   7.298
_cell_angle_alpha   50.749
_cell_angle_beta   50.749
_cell_angle_gamma   45.872
_symmetry_Int_Tables_number   1
_cell_volume   124.745
_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  0.456  0.456  0.795  1.0
  Ca  Ca1  1  0.545  0.545  0.204  1.0
  Zn  Zn2  1  0.162  0.162  0.389  1.0
  Zn  Zn3  1  0.166  0.166  0.781  1.0
  Zn  Zn4  1  0.836  0.836  0.226  1.0
  Ga  Ga5  1  0.836  0.836  0.605  1.0
[/CIF]
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