data_Zn2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.22
_cell_angle_alpha   94.93
_cell_angle_beta   94.93
_cell_angle_gamma   32.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiP
_chemical_formula_sum   'Zn2 Ni1 P1'
_cell_volume   53.64
_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  0.9  0.0  0.11  1.0
  Zn  Zn3  1  0.07  0.0  0.09  1.0
  Ni  Ni0  1  0.48  0.0  0.1  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   2.73
_cell_length_b   4.22
_cell_length_c   4.87
_cell_angle_alpha   94.93
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2NiP
_chemical_formula_sum   'Zn2 Ni1 P1'
_cell_volume   53.64
_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  0.0  0.09  0.07  1.0
  Zn  Zn1  1  0.0  0.11  0.9  1.0
  Ni  Ni2  1  0.0  0.1  0.48  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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