data_[Ca12Ga8P16]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6606]
_cell_length_b [9.9081]
_cell_length_c [6.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(GaP2)2]
_chemical_formula_sum '[Ca12 Ga8 P16]'
_cell_volume [812.9127]
_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  8  0.1215  0.1268  0.9730  1.0
  Ca  Ca1  4  0.0000  0.3997  0.2500  1.0
  Ga  Ga2  8  0.2026  0.3780  0.5903  1.0
  P  P3  8  0.1124  0.1714  0.4783  1.0
  P  P4  8  0.1540  0.4112  0.9389  1.0
]