data_[Ca12Sb4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.2927]
_cell_length_b [4.5348]
_cell_length_c [7.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca3SbP]
_chemical_formula_sum '[Ca12 Sb4 P4]'
_cell_volume [629.7884]
_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  0.0399  0.0000  0.5183  1.0
  Ca  Ca1  2  0.1632  0.5000  0.9442  1.0
  Ca  Ca2  2  0.2146  0.5000  0.4840  1.0
  Ca  Ca3  2  0.3244  0.0000  0.8513  1.0
  Ca  Ca4  2  0.3848  0.0000  0.3983  1.0
  Ca  Ca5  2  0.4713  0.5000  0.0125  1.0
  Sb  Sb6  2  0.0492  0.5000  0.2378  1.0
  Sb  Sb7  2  0.3117  0.5000  0.1528  1.0
  P  P8  2  0.1758  0.0000  0.7070  1.0
  P  P9  2  0.3972  0.5000  0.6616  1.0
]