data_Ta2BeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.88
_cell_angle_alpha   96.36
_cell_angle_beta   96.36
_cell_angle_gamma   38.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeBr
_chemical_formula_sum   'Ta2 Be1 Br1'
_cell_volume   67.63
_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  Ta2  1  0.54  0.0  0.09  1.0
  Ta  Ta3  1  0.84  0.0  0.76  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.19  0.0  0.42  1.0

data_Ta2BeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.74
_cell_length_c   4.88
_cell_angle_alpha   96.36
_cell_angle_beta   90.0
_cell_angle_gamma   109.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeBr
_chemical_formula_sum   'Ta2 Be1 Br1'
_cell_volume   67.63
_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  0.16  0.24  1.0
  Ta  Ta1  1  0.0  0.46  0.91  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.81  0.58  1.0

Ta Ta Be Br