data_CaTa2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.74
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Pt
_chemical_formula_sum   'Ca1 Ta2 Pt1'
_cell_volume   80.01
_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  0.14  0.0  0.79  1.0
  Ta  Ta2  1  0.84  0.0  0.19  1.0
  Ta  Ta3  1  0.38  0.87  0.47  1.0
  Pt  Pt1  1  0.47  0.87  0.57  1.0

data_CaTa2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.74
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Pt
_chemical_formula_sum   'Ca1 Ta2 Pt1'
_cell_volume   80.01
_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  0.14  0.0  0.79  1.0
  Ta  Ta1  1  0.38  0.87  0.47  1.0
  Ta  Ta2  1  0.84  0.0  0.19  1.0
  Pt  Pt3  1  0.47  0.87  0.57  1.0

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