data_SiNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   154.36
_cell_angle_beta   146.77
_cell_angle_gamma   42.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiP
_chemical_formula_sum   'Si1 Ni1 P1'
_cell_volume   40.8
_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
  Si  Si2  1  0.0  0.0  0.76  1.0
  Ni  Ni0  1  0.0  0.0  0.05  1.0
  P  P1  1  0.0  0.0  0.57  1.0

data_SiNiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   3.18
_cell_length_c   5.57
_cell_angle_alpha   106.61
_cell_angle_beta   102.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiP
_chemical_formula_sum   'Si1 Ni1 P1'
_cell_volume   40.8
_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
  Si  Si0  1  0.24  0.24  0.24  1.0
  Ni  Ni1  1  0.95  0.95  0.95  1.0
  P  P2  1  0.43  0.43  0.43  1.0

Si Ni P
Si Ni P 0 2 o o o 0 1 o o + 