data_ZrNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   134.98
_cell_angle_beta   134.98
_cell_angle_gamma   65.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Se
_chemical_formula_sum   'Zr1 Ni2 Se1'
_cell_volume   60.91
_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  0.0  0.0  0.19  1.0
  Ni  Ni0  1  0.0  0.91  0.09  1.0
  Ni  Ni1  1  0.91  0.0  0.09  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrNi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   122.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNi2Se
_chemical_formula_sum   'Zr2 Ni4 Se2'
_cell_volume   121.83
_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  0.0  0.0  0.19  1.0
  Ni  Ni1  4  0.05  0.05  0.19  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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