data_NbCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Se
_chemical_formula_sum   'Nb1 Co2 Se1'
_cell_volume   56.4
_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
  Nb  Nb2  1  0.18  0.0  0.91  1.0
  Co  Co0  1  0.18  0.0  0.54  1.0
  Co  Co1  1  0.0  0.0  0.59  1.0
  Se  Se3  1  0.0  0.0  0.42  1.0

data_NbCo2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbCo2Se
_chemical_formula_sum   'Nb1 Co2 Se1'
_cell_volume   56.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Nb  Nb0  1  0.18  0.0  0.91  1.0
  Co  Co1  1  0.0  0.0  0.59  1.0
  Co  Co2  1  0.18  0.0  0.54  1.0
  Se  Se3  1  0.0  0.0  0.42  1.0

Nb Co Co Se
Nb Co Co Se 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 