data_BaCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.66
_cell_angle_alpha   91.55
_cell_angle_beta   91.55
_cell_angle_gamma   56.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Br
_chemical_formula_sum   'Ba1 Cr2 Br1'
_cell_volume   99.92
_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  0.68  0.0  0.1  1.0
  Cr  Cr2  1  1.0  0.0  0.76  1.0
  Cr  Cr3  1  0.35  0.0  0.75  1.0
  Br  Br1  1  0.87  0.0  0.54  1.0

data_BaCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.96
_cell_length_c   7.66
_cell_angle_alpha   91.55
_cell_angle_beta   90.0
_cell_angle_gamma   118.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Br
_chemical_formula_sum   'Ba1 Cr2 Br1'
_cell_volume   99.92
_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  0.0  0.32  0.9  1.0
  Cr  Cr1  1  0.0  0.0  0.24  1.0
  Cr  Cr2  1  0.0  0.65  0.25  1.0
  Br  Br3  1  0.0  0.13  0.46  1.0

Ba Cr Cr Br
Ba Cr Cr Br 0 2 o o - 0 2 + o - 0 1 - o - 0 1 o o - 0 0 + - o 0 3 o o o 1 2 + o o 1 3 o o o 