data_CaB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   140.1
_cell_angle_beta   140.1
_cell_angle_gamma   57.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Br
_chemical_formula_sum   'Ca1 B2 Br1'
_cell_volume   71.85
_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
  B  B0  1  0.91  0.0  0.46  1.0
  B  B1  1  0.0  0.91  0.46  1.0
  Br  Br2  1  0.0  0.0  0.91  1.0

data_CaB2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   118.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaB2Br
_chemical_formula_sum   'Ca2 B4 Br2'
_cell_volume   143.7
_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
  B  B1  4  0.5  0.04  0.54  1.0
  Br  Br2  2  0.41  0.5  0.91  1.0

Ca B B Br