data_[Ca4Ni4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6052]
_cell_length_b [3.9042]
_cell_length_c [5.6133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNiP]
_chemical_formula_sum '[Ca4 Ni4 P4]'
_cell_volume [224.6131]
_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  0.1044  0.0000  0.8095  1.0
  Ni  Ni1  4  0.2063  0.0000  0.3746  1.0
  P  P2  4  0.1234  0.5000  0.2655  1.0
]