data_NaCoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   152.98
_cell_angle_beta   152.98
_cell_angle_gamma   38.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoBr2
_chemical_formula_sum   'Na1 Co1 Br2'
_cell_volume   109.61
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.89  0.82  1.0
  Br  Br0  1  0.89  0.0  0.82  1.0
  Br  Br1  1  0.0  0.0  0.65  1.0

data_NaCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   8.1
_cell_angle_alpha   103.51
_cell_angle_beta   103.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoBr2
_chemical_formula_sum   'Na1 Co1 Br2'
_cell_volume   109.61
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.07  0.89  0.07  1.0
  Br  Br2  1  0.18  0.0  0.07  1.0
  Br  Br3  1  0.35  0.0  0.35  1.0

Na Co Br Br