data_[Cr3Ni1P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3364]
_cell_length_b [3.0734]
_cell_length_c [5.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cr3NiP4]
_chemical_formula_sum '[Cr3 Ni1 P4]'
_cell_volume [97.7116]
_cell_formula_units_Z [1]
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
[
  Cr  Cr0  1  0.0067  0.5000  0.1965  1.0
  Cr  Cr1  1  0.5065  0.5000  0.2946  1.0
  Cr  Cr2  1  0.9914  0.0000  0.8091  1.0
  Ni  Ni3  1  0.4935  0.0000  0.6974  1.0
  P  P4  1  0.1870  0.5000  0.5654  1.0
  P  P5  1  0.3067  0.0000  0.0662  1.0
  P  P6  1  0.6924  0.5000  0.9324  1.0
  P  P7  1  0.8157  0.0000  0.4385  1.0
]