data_[Ca8P2Cl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6331]
_cell_length_b [4.1246]
_cell_length_c [8.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4PCl5]
_chemical_formula_sum '[Ca8 P2 Cl10]'
_cell_volume [565.7037]
_cell_formula_units_Z [2]
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  0.0005  0.0000  0.2408  1.0
  Ca  Ca1  4  0.1655  0.5000  0.1125  1.0
  P  P2  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.1655  0.0000  0.3353  1.0
  Cl  Cl4  4  0.1700  0.0000  0.8698  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]