data_Ta2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   127.61
_cell_angle_beta   125.11
_cell_angle_gamma   79.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuRe
_chemical_formula_sum   'Ta2 Cu1 Re1'
_cell_volume   63.65
_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  0.06  0.0  0.81  1.0
  Ta  Ta3  1  0.0  0.15  0.78  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.59  1.0

data_Ta2CuRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.3
_cell_length_c   4.67
_cell_angle_alpha   117.44
_cell_angle_beta   116.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuRe
_chemical_formula_sum   'Ta2 Cu1 Re1'
_cell_volume   63.65
_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  0.22  0.37  0.37  1.0
  Ta  Ta1  1  0.25  0.19  0.25  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.41  0.41  0.41  1.0

Ta Ta Cu Re
Ta Ta Cu Re 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 