data_BaCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Br
_chemical_formula_sum   'Ba1 Cr2 Br1'
_cell_volume   136.12
_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
  Ba  Ba0  1  0.07  0.0  0.0  1.0
  Cr  Cr2  1  0.53  0.76  0.01  1.0
  Cr  Cr3  1  0.53  0.24  0.01  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaCr2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.13
_cell_length_b   4.02
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   119.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaCr2Br
_chemical_formula_sum   'Ba1 Cr2 Br1'
_cell_volume   136.12
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  1  0.0  0.0  0.93  1.0
  Cr  Cr1  1  0.24  0.0  0.71  1.0
  Cr  Cr2  1  0.76  0.0  0.23  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Cr Cr Br