data_LiTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   143.53
_cell_angle_beta   143.53
_cell_angle_gamma   52.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Br
_chemical_formula_sum   'Li1 Ta2 Br1'
_cell_volume   78.75
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.9  0.0  0.72  1.0
  Ta  Ta3  1  0.0  0.9  0.72  1.0
  Br  Br0  1  0.0  0.0  0.45  1.0

data_LiTa2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   116.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTa2Br
_chemical_formula_sum   'Li2 Ta4 Br2'
_cell_volume   157.51
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.27  0.45  0.82  1.0
  Br  Br2  2  0.45  0.0  0.45  1.0

Li Ta Ta Br
Li Ta Ta Br 0 1 - o - 0 2 o - - 1 2 + - o 1 3 + o o 2 3 o + o 