data_Ba2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   123.47
_cell_angle_beta   117.85
_cell_angle_gamma   88.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaBr
_chemical_formula_sum   'Ba2 Ta1 Br1'
_cell_volume   152.7
_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  0.85  0.0  0.13  1.0
  Ba  Ba1  1  0.0  0.11  0.17  1.0
  Ta  Ta3  1  0.0  0.0  0.3  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   62.15
_cell_angle_beta   61.73
_cell_angle_gamma   61.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaBr
_chemical_formula_sum   'Ba2 Ta1 Br1'
_cell_volume   152.7
_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  0.17  0.0  0.94  1.0
  Ba  Ba1  1  0.27  0.85  0.87  1.0
  Ta  Ta2  1  0.3  0.0  0.7  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Ba Ta Br