data_Ta2BeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   2.75
_cell_angle_alpha   98.92
_cell_angle_beta   98.92
_cell_angle_gamma   115.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeRe
_chemical_formula_sum   'Ta2 Be1 Re1'
_cell_volume   62.21
_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  0.97  0.84  0.31  1.0
  Ta  Ta3  1  0.97  0.16  0.31  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.74  0.0  0.0  1.0

data_Ta2BeRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   115.19
_cell_angle_beta   98.92
_cell_angle_gamma   98.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeRe
_chemical_formula_sum   'Ta2 Be1 Re1'
_cell_volume   62.21
_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  0.31  0.97  0.16  1.0
  Ta  Ta1  1  0.31  0.97  0.84  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.74  0.0  1.0

Ta Ta Be Re
Ta Ta Be Re 0 2 + + o 1 3 o o o 1 2 + o o 2 3 - o o 