data_[Ca8In4Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4314]
_cell_length_b [4.6225]
_cell_length_c [11.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2InGa2]
_chemical_formula_sum '[Ca8 In4 Ga8]'
_cell_volume [520.2978]
_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  4  0.0009  0.5000  0.3221  1.0
  Ca  Ca1  4  0.1857  0.5000  0.1016  1.0
  In  In2  4  0.2179  0.0000  0.3465  1.0
  Ga  Ga3  4  0.0277  0.0000  0.8957  1.0
  Ga  Ga4  4  0.1297  0.0000  0.5565  1.0
]