data_Ta2CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   142.65
_cell_angle_beta   129.05
_cell_angle_gamma   64.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuAs
_chemical_formula_sum   'Ta2 Cu1 As1'
_cell_volume   64.73
_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  0.23  0.29  1.0
  Ta  Ta3  1  0.0  0.0  0.35  1.0
  Cu  Cu1  1  0.0  0.0  0.4  1.0
  As  As0  1  0.0  0.23  0.08  1.0

data_Ta2CuAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.46
_cell_length_c   5.18
_cell_angle_alpha   115.47
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuAs
_chemical_formula_sum   'Ta2 Cu1 As1'
_cell_volume   64.73
_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  0.65  0.65  0.65  1.0
  Ta  Ta1  1  0.71  0.94  0.94  1.0
  Cu  Cu2  1  0.6  0.6  0.6  1.0
  As  As3  1  0.92  0.15  0.15  1.0

Ta Ta Cu As
Ta Ta Cu As 0 3 o o o 1 2 o o o 