data_KCoBr2
_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   140.57
_cell_angle_beta   106.76
_cell_angle_gamma   86.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoBr2
_chemical_formula_sum   'K1 Co1 Br2'
_cell_volume   116.27
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.25  1.0
  Br  Br0  1  0.0  0.48  0.64  1.0
  Br  Br1  1  0.97  0.0  0.6  1.0

data_KCoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   73.24
_cell_angle_beta   70.28
_cell_angle_gamma   70.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCoBr2
_chemical_formula_sum   'K1 Co1 Br2'
_cell_volume   116.27
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  -0.0  0.25  1.0
  Br  Br2  1  0.0  0.03  0.6  1.0
  Br  Br3  1  0.48  0.0  0.16  1.0

K Co Br Br
K Co Br Br 0 1 o o o 0 2 o - - 0 3 - o - 1 2 o o o 1 3 - o o 