data_TaGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   140.32
_cell_angle_beta   140.32
_cell_angle_gamma   57.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGaBr2
_chemical_formula_sum   'Ta1 Ga1 Br2'
_cell_volume   89.69
_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
  Ta  Ta3  1  0.05  0.0  0.66  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.31  1.0
  Br  Br1  1  0.0  0.05  0.66  1.0

data_TaGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   6.05
_cell_angle_alpha   109.84
_cell_angle_beta   109.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGaBr2
_chemical_formula_sum   'Ta1 Ga1 Br2'
_cell_volume   89.69
_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
  Ta  Ta0  1  0.34  0.0  0.4  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.4  0.05  0.4  1.0
  Br  Br3  1  0.69  0.0  0.69  1.0

Ta Ga Br Br
Ta Ga Br Br 0 3 o o o 0 2 o o o 1 2 o o o 2 3 o o o 