data_TaBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   145.64
_cell_angle_beta   129.79
_cell_angle_gamma   62.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Br
_chemical_formula_sum   'Ta1 Be2 Br1'
_cell_volume   58.73
_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  0.0  0.0  0.41  1.0
  Be  Be0  1  0.52  0.0  0.19  1.0
  Be  Be1  1  0.0  0.19  0.22  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TaBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.37
_cell_length_c   5.15
_cell_angle_alpha   115.11
_cell_angle_beta   107.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Br
_chemical_formula_sum   'Ta1 Be2 Br1'
_cell_volume   58.73
_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  0.0  0.41  0.41  1.0
  Be  Be1  1  0.0  0.19  0.67  1.0
  Be  Be2  1  0.81  0.03  0.03  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Be Be Br