data_[Ca4As4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.5492]
_cell_length_b [9.6365]
_cell_length_c [5.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaAsP]
_chemical_formula_sum '[Ca4 As4 P4]'
_cell_volume [277.6616]
_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  0.0000  0.0668  0.5000  1.0
  Ca  Ca1  2  0.0000  0.8033  0.0000  1.0
  As  As2  4  0.1001  0.5418  0.7394  1.0
  P  P3  4  0.0887  0.3252  0.2146  1.0
]