data_[Ca4P4Cl4]
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 [7.2191]
_cell_length_b [4.1589]
_cell_length_c [10.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPCl]
_chemical_formula_sum '[Ca4 P4 Cl4]'
_cell_volume [312.7302]
_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  0.0811  0.5000  0.2004  1
  P  P1  4  0.1397  0.0000  0.9783  1
  Cl  Cl2  4  0.2135  0.5000  0.6658  1
]