data_[Ca48Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9598]
_cell_length_b [15.2951]
_cell_length_c [11.2257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4Ga]
_chemical_formula_sum '[Ca48 Ga12]'
_cell_volume [2118.6632]
_cell_formula_units_Z [12]
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  8  0.0292  0.1644  0.0902  1
  Ca  Ca1  8  0.0517  0.3963  0.9596  1
  Ca  Ca2  8  0.1144  0.0524  0.7653  1
  Ca  Ca3  8  0.2106  0.2799  0.8041  1
  Ca  Ca4  8  0.2444  0.4730  0.3700  1
  Ca  Ca5  4  0.0000  0.3727  0.2500  1
  Ca  Ca6  4  0.2500  0.2500  0.5000  1
  Ga  Ga7  8  0.1866  0.4241  0.5886  1
  Ga  Ga8  4  0.0000  0.2236  0.7500  1
]