data_[Ca4Cr4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8772]
_cell_length_b [4.1272]
_cell_length_c [6.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCrP]
_chemical_formula_sum '[Ca4 Cr4 P4]'
_cell_volume [234.3854]
_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  0.1289  0.5000  0.8187  1
  Cr  Cr1  4  0.1047  0.0000  0.4487  1
  P  P2  4  0.1749  0.5000  0.3014  1
]