data_ZrCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   136.03
_cell_angle_beta   136.03
_cell_angle_gamma   63.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Se
_chemical_formula_sum   'Zr1 Co2 Se1'
_cell_volume   58.28
_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  0.86  0.11  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.86  0.0  0.11  1.0
  Se  Se2  1  0.0  0.0  0.21  1.0

data_ZrCo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   4.97
_cell_angle_alpha   111.98
_cell_angle_beta   111.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Se
_chemical_formula_sum   'Zr1 Co2 Se1'
_cell_volume   58.28
_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  0.25  0.11  0.25  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.11  0.25  0.25  1.0
  Se  Se3  1  0.21  0.21  0.21  1.0

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