data_CaTaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaBr2
_chemical_formula_sum   'Ca1 Ta1 Br2'
_cell_volume   98.27
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.76  1.0
  Br  Br0  1  0.63  0.0  0.91  1.0
  Br  Br1  1  0.63  0.0  0.61  1.0

data_CaTaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.56
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaBr2
_chemical_formula_sum   'Ca1 Ta1 Br2'
_cell_volume   98.27
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.76  1.0
  Br  Br2  1  0.0  0.63  0.61  1.0
  Br  Br3  1  0.0  0.63  0.91  1.0

Ca Ta Br Br
Ca Ta Br Br 0 2 - o - 0 1 o o - 1 3 - o o 1 2 - o o 