data_CaTa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.76
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Re
_chemical_formula_sum   'Ca1 Ta2 Re1'
_cell_volume   75.25
_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  Ta2  1  0.64  0.38  0.0  1.0
  Ta  Ta3  1  0.0  0.38  0.41  1.0
  Re  Re1  1  0.64  0.0  0.41  1.0

data_CaTa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.76
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Re
_chemical_formula_sum   'Ca1 Ta2 Re1'
_cell_volume   75.25
_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  -0.0  0.38  0.41  1.0
  Ta  Ta2  1  0.64  0.38  0.0  1.0
  Re  Re3  1  0.64  0.0  0.41  1.0

Ca Ta Ta Re
Ca Ta Ta Re 0 3 - o o 0 1 - o o 0 2 o o o 1 3 o o o 1 2 + o o 2 3 - o o 