data_ZrNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.96
_cell_angle_alpha   112.48
_cell_angle_beta   112.48
_cell_angle_gamma   52.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Se
_chemical_formula_sum   'Zr1 Ni2 Se1'
_cell_volume   61.11
_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  0.16  0.0  0.01  1.0
  Ni  Ni0  1  0.33  0.0  0.2  1.0
  Ni  Ni1  1  0.23  0.0  0.27  1.0
  Se  Se2  1  0.56  0.0  0.74  1.0

data_ZrNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.14
_cell_length_c   4.96
_cell_angle_alpha   112.48
_cell_angle_beta   90.0
_cell_angle_gamma   116.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Se
_chemical_formula_sum   'Zr1 Ni2 Se1'
_cell_volume   61.11
_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  0.0  0.84  0.99  1.0
  Ni  Ni1  1  0.0  0.67  0.8  1.0
  Ni  Ni2  1  0.0  0.77  0.73  1.0
  Se  Se3  1  0.0  0.44  0.26  1.0

Zr Ni Ni Se