data_ZrNiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   141.09
_cell_angle_beta   141.09
_cell_angle_gamma   56.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiSe
_chemical_formula_sum   'Zr1 Ni1 Se1'
_cell_volume   51.13
_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
  Zr  Zr2  1  0.0  0.0  0.89  1.0
  Ni  Ni0  1  0.0  0.0  0.01  1.0
  Se  Se1  1  0.0  0.0  0.04  1.0

data_ZrNiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   118.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNiSe
_chemical_formula_sum   'Zr2 Ni2 Se2'
_cell_volume   102.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.39  0.5  0.89  1.0
  Ni  Ni1  2  0.01  0.0  0.01  1.0
  Se  Se2  2  0.04  0.0  0.04  1.0

Zr Ni Se
Zr Ni Se 0 1 o o + 1 2 o o o 