data_Ca2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   151.28
_cell_angle_beta   129.49
_cell_angle_gamma   59.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaBr
_chemical_formula_sum   'Ca2 Ta1 Br1'
_cell_volume   105.89
_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  Ca1  1  0.0  0.82  0.39  1.0
  Ca  Ca2  1  0.0  0.0  0.16  1.0
  Ta  Ta3  1  0.0  0.82  0.35  1.0
  Br  Br0  1  0.0  0.0  0.33  1.0

data_Ca2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.63
_cell_length_c   6.6
_cell_angle_alpha   115.25
_cell_angle_beta   104.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaBr
_chemical_formula_sum   'Ca2 Ta1 Br1'
_cell_volume   105.89
_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  0.16  0.16  1.0
  Ca  Ca1  1  0.18  0.57  0.57  1.0
  Ta  Ta2  1  0.18  0.53  0.53  1.0
  Br  Br3  1  0.0  0.33  0.33  1.0

Ca Ca Ta Br