data_CaTaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   120.93
_cell_angle_beta   118.08
_cell_angle_gamma   90.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaCu2
_chemical_formula_sum   'Ca1 Ta1 Cu2'
_cell_volume   73.16
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.29  1.0
  Cu  Cu1  1  0.31  0.0  0.78  1.0
  Cu  Cu2  1  0.0  0.41  0.51  1.0

data_CaTaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   61.92
_cell_angle_beta   60.47
_cell_angle_gamma   60.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaCu2
_chemical_formula_sum   'Ca1 Ta1 Cu2'
_cell_volume   73.16
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.29  0.0  0.71  1.0
  Cu  Cu2  1  0.47  0.31  0.22  1.0
  Cu  Cu3  1  0.51  0.0  0.9  1.0

Ca Ta Cu Cu
Ca Ta Cu Cu 0 1 o o o 0 2 o o - 1 2 o o o 1 3 o o o 2 3 o - o 