data_Zn2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiP
_chemical_formula_sum   'Zn2 Ni1 P1'
_cell_volume   53.67
_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
  Zn  Zn2  1  0.24  0.9  0.42  1.0
  Zn  Zn3  1  0.24  0.1  0.42  1.0
  Ni  Ni0  1  0.48  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Zn2NiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   113.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiP
_chemical_formula_sum   'Zn2 Ni1 P1'
_cell_volume   53.67
_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
  Zn  Zn0  1  0.42  0.24  0.1  1.0
  Zn  Zn1  1  0.42  0.24  0.9  1.0
  Ni  Ni2  1  -0.0  0.48  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Zn Zn Ni P
Zn Zn Ni P 0 1 o + o 0 2 o + + 0 2 o + o 0 3 o + o 1 2 o o o 1 3 o o + 1 3 o o o 