data_NbCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   148.0
_cell_angle_beta   126.76
_cell_angle_gamma   63.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoBr2
_chemical_formula_sum   'Nb1 Co1 Br2'
_cell_volume   83.32
_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  Nb3  1  0.0  0.61  0.15  1.0
  Co  Co2  1  0.0  0.0  0.51  1.0
  Br  Br0  1  0.0  0.0  0.49  1.0
  Br  Br1  1  0.61  0.0  0.68  1.0

data_NbCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.23
_cell_length_c   5.83
_cell_angle_alpha   116.62
_cell_angle_beta   106.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoBr2
_chemical_formula_sum   'Nb1 Co1 Br2'
_cell_volume   83.32
_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  Nb0  1  0.85  0.46  0.46  1.0
  Co  Co1  1  0.49  0.49  0.49  1.0
  Br  Br2  1  0.51  0.51  0.51  1.0
  Br  Br3  1  0.92  0.32  0.92  1.0

Nb Co Br Br