data_[Ca4Ni2P2]
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 [Amm2]
_cell_length_a [4.1292]
_cell_length_b [4.3034]
_cell_length_c [9.9429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca2NiP]
_chemical_formula_sum '[Ca4 Ni2 P2]'
_cell_volume [176.6787]
_cell_formula_units_Z [2]
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  0.0000  0.1078  1.0
  Ca  Ca1  2  0.5000  0.0000  0.3956  1.0
  Ni  Ni2  2  0.0000  0.0000  0.7948  1.0
  P  P3  2  0.5000  0.0000  0.7015  1.0
]