data_NaCoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.44
_cell_length_c   3.45
_cell_angle_alpha   79.89
_cell_angle_beta   69.88
_cell_angle_gamma   30.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoBr
_chemical_formula_sum   'Na1 Co1 Br1'
_cell_volume   68.61
_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  Na2  1  0.98  0.83  0.12  1.0
  Co  Co1  1  0.98  0.83  0.87  1.0
  Br  Br0  1  0.98  0.83  0.27  1.0

data_NaCoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   12.26
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   124.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCoBr
_chemical_formula_sum   'Na2 Co2 Br2'
_cell_volume   137.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.12  0.0  0.1  1.0
  Co  Co1  2  0.37  0.5  0.85  1.0
  Br  Br2  2  0.27  0.0  0.24  1.0

Na Co Br
Na Co Br 0 2 o o o 0 1 o o - 