data_TaCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.11
_cell_angle_alpha   93.5
_cell_angle_beta   93.5
_cell_angle_gamma   35.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuAs2
_chemical_formula_sum   'Ta1 Cu1 As2'
_cell_volume   67.09
_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  0.37  0.0  0.55  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.82  0.0  0.76  1.0
  As  As1  1  0.91  0.0  0.34  1.0

data_TaCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.76
_cell_length_c   5.11
_cell_angle_alpha   93.5
_cell_angle_beta   90.0
_cell_angle_gamma   107.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuAs2
_chemical_formula_sum   'Ta1 Cu1 As2'
_cell_volume   67.09
_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  0.63  0.45  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.09  0.66  1.0
  As  As3  1  0.0  0.18  0.24  1.0

Ta Cu As As