data_TaVCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   122.87
_cell_angle_beta   119.45
_cell_angle_gamma   88.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVCu
_chemical_formula_sum   'Ta2 V2 Cu2'
_cell_volume   87.22
_cell_formula_units_Z   2
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  0.4  0.26  0.13  1.0
  Ta  Ta1  1  0.0  0.26  0.47  1.0
  V  V2  1  0.2  0.26  0.8  1.0
  V  V3  1  0.8  0.26  0.8  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.53  0.0  1.0

data_TaVCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.55
_cell_angle_beta   61.44
_cell_angle_gamma   61.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVCu
_chemical_formula_sum   'Ta2 V2 Cu2'
_cell_volume   87.22
_cell_formula_units_Z   2
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  0.26  -0.0  0.21  1.0
  Ta  Ta1  1  0.26  0.6  0.87  1.0
  V  V2  1  0.26  0.2  0.54  1.0
  V  V3  1  0.26  0.8  0.54  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.53  -0.0  0.47  1.0

Ta Ta V V Cu Cu
Ta Ta V V Cu Cu 0 2 o o - 0 4 o o o 1 2 o o o 1 4 o o o 3 5 + o + 3 4 + o + 4 5 o - o 