data_RbCoBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCoBr3
_chemical_formula_sum   'Rb2 Co2 Br6'
_cell_volume   302.31
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.75  0.16  0.66  1.0
  Rb  Rb1  1  0.0  0.33  0.55  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.0  0.11  1.0
  Br  Br4  1  0.8  0.04  0.55  1.0
  Br  Br5  1  0.95  0.45  0.66  1.0
  Br  Br6  1  0.69  0.04  0.55  1.0
  Br  Br7  1  0.05  0.45  0.66  1.0
  Br  Br8  1  0.75  0.41  0.55  1.0
  Br  Br9  1  0.0  0.08  0.66  1.0

data_RbCoBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.22
_cell_length_b   7.49
_cell_length_c   7.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCoBr3
_chemical_formula_sum   'Rb2 Co2 Br6'
_cell_volume   302.31
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.55  0.0  0.33  1.0
  Rb  Rb1  1  0.66  0.75  0.16  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.11  0.0  0.0  1.0
  Br  Br4  1  0.55  0.69  0.04  1.0
  Br  Br5  1  0.55  0.75  0.41  1.0
  Br  Br6  1  0.55  0.8  0.04  1.0
  Br  Br7  1  0.66  0.0  0.08  1.0
  Br  Br8  1  0.66  0.05  0.45  1.0
  Br  Br9  1  0.66  0.95  0.45  1.0

Rb Rb Co Co Br Br Br Br Br Br
Rb Rb Co Co Br Br Br Br Br Br 0 6 o o o 1 7 o o o 2 3 o o o 4 6 o o o 4 9 + o o 5 7 + o o 5 8 o o o 