data_Ta2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuRe
_chemical_formula_sum   'Ta2 Cu1 Re1'
_cell_volume   63.61
_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  0.0  0.0  0.83  1.0
  Ta  Ta3  1  0.64  0.64  0.62  1.0
  Cu  Cu0  1  0.0  0.0  0.97  1.0
  Re  Re1  1  0.64  0.64  0.38  1.0

data_Ta2CuRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2CuRe
_chemical_formula_sum   'Ta4 Cu2 Re2'
_cell_volume   127.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.83  1.0
  Ta  Ta1  2  0.14  0.5  0.62  1.0
  Cu  Cu2  2  0.0  0.0  0.97  1.0
  Re  Re3  2  0.14  0.5  0.38  1.0

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