data_Ta2VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.76
_cell_angle_alpha   104.57
_cell_angle_beta   104.57
_cell_angle_gamma   34.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2VCu
_chemical_formula_sum   'Ta2 V1 Cu1'
_cell_volume   63.31
_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  Ta1  1  0.12  0.0  0.47  1.0
  Ta  Ta2  1  0.83  0.0  0.23  1.0
  V  V3  1  0.2  0.0  0.34  1.0
  Cu  Cu0  1  0.34  0.0  0.46  1.0

data_Ta2VCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.76
_cell_length_c   4.95
_cell_angle_alpha   104.57
_cell_angle_beta   107.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2VCu
_chemical_formula_sum   'Ta2 V1 Cu1'
_cell_volume   63.31
_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  0.23  0.83  1.0
  Ta  Ta1  1  0.0  0.47  0.12  1.0
  V  V2  1  0.0  0.34  0.2  1.0
  Cu  Cu3  1  0.0  0.46  0.34  1.0

Ta Ta V Cu
Ta Ta V Cu 0 2 o o o 0 1 - o o 1 2 + o o 2 3 o o o 