data_[Ca4Cr4Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1928]
_cell_length_b [3.9755]
_cell_length_c [7.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCrGa]
_chemical_formula_sum '[Ca4 Cr4 Ga4]'
_cell_volume [264.5451]
_cell_formula_units_Z [4]
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  2  0.2132  0.0000  0.6308  1
  Ca  Ca1  2  0.3538  0.0000  0.2190  1
  Cr  Cr2  2  0.1330  0.5000  0.2211  1
  Cr  Cr3  2  0.4982  0.5000  0.0121  1
  Ga  Ga4  2  0.0874  0.5000  0.8376  1
  Ga  Ga5  2  0.4101  0.5000  0.5878  1
]