data_TaCrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   136.07
_cell_angle_beta   133.76
_cell_angle_gamma   65.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrCu2
_chemical_formula_sum   'Ta1 Cr1 Cu2'
_cell_volume   54.56
_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  Ta3  1  0.0  0.0  0.03  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.88  0.02  1.0
  Cu  Cu2  1  0.8  0.0  0.02  1.0

data_TaCrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.77
_cell_length_c   4.8
_cell_angle_alpha   113.12
_cell_angle_beta   111.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrCu2
_chemical_formula_sum   'Ta1 Cr1 Cu2'
_cell_volume   54.56
_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  0.03  0.03  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.02  0.22  1.0
  Cu  Cu3  1  0.12  0.13  0.13  1.0

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