data_CaBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiBr2
_chemical_formula_sum   'Ca1 Bi1 Br2'
_cell_volume   115.38
_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
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.51  0.51  0.0  1.0
  Br  Br1  1  0.51  0.0  0.28  1.0
  Br  Br2  1  0.0  0.51  0.28  1.0

data_CaBiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBiBr2
_chemical_formula_sum   'Ca2 Bi2 Br4'
_cell_volume   230.77
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.01  0.5  0.0  1.0
  Br  Br2  4  0.26  0.26  0.28  1.0

Ca Bi Br Br
Ca Bi Br Br 0 2 - o o 0 2 o o o 0 3 o - o 0 3 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 