data_NiPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.93
_cell_angle_alpha   98.49
_cell_angle_beta   98.49
_cell_angle_gamma   120.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPSe3
_chemical_formula_sum   'Ni2 P2 Se6'
_cell_volume   217.81
_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
  Ni  Ni0  1  0.08  0.22  0.0  1.0
  Ni  Ni1  1  0.08  0.78  0.0  1.0
  P  P2  1  0.11  0.0  0.5  1.0
  P  P3  1  0.0  0.0  0.12  1.0
  Se  Se4  1  0.16  0.0  0.09  1.0
  Se  Se5  1  0.95  0.0  0.53  1.0
  Se  Se6  1  0.01  0.91  0.09  1.0
  Se  Se7  1  0.01  0.09  0.09  1.0
  Se  Se8  1  0.11  0.09  0.53  1.0
  Se  Se9  1  0.11  0.91  0.53  1.0

data_NiPSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.93
_cell_angle_alpha   81.51
_cell_angle_beta   72.82
_cell_angle_gamma   60.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPSe3
_chemical_formula_sum   'Ni2 P2 Se6'
_cell_volume   217.81
_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
  Ni  Ni0  1  0.22  0.86  0.0  1.0
  Ni  Ni1  1  0.78  0.3  0.0  1.0
  P  P2  1  0.0  0.0  0.88  1.0
  P  P3  1  0.0  0.11  0.5  1.0
  Se  Se4  1  0.0  0.16  0.91  1.0
  Se  Se5  1  0.0  0.95  0.47  1.0
  Se  Se6  1  0.09  0.02  0.47  1.0
  Se  Se7  1  0.09  0.92  0.91  1.0
  Se  Se8  1  0.91  0.09  0.91  1.0
  Se  Se9  1  0.91  0.19  0.47  1.0

Ni Ni P P Se Se Se Se Se Se