data_ZrNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   36.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Se
_chemical_formula_sum   'Zr1 Ni2 Se1'
_cell_volume   61.72
_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  Zr3  1  0.8  0.0  0.06  1.0
  Ni  Ni0  1  0.0  0.0  0.7  1.0
  Ni  Ni1  1  0.8  0.0  0.57  1.0
  Se  Se2  1  0.0  0.0  0.03  1.0

data_ZrNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.61
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   108.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Se
_chemical_formula_sum   'Zr1 Ni2 Se1'
_cell_volume   61.72
_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  Zr0  1  0.94  0.8  0.94  1.0
  Ni  Ni1  1  0.3  0.0  0.3  1.0
  Ni  Ni2  1  0.43  0.8  0.43  1.0
  Se  Se3  1  0.97  0.0  0.97  1.0

Zr Ni Ni Se
Zr Ni Ni Se 0 3 + o o 1 2 - o o 