data_Ca2RePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.46
_cell_angle_alpha   109.96
_cell_angle_beta   109.96
_cell_angle_gamma   28.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RePt
_chemical_formula_sum   'Ca2 Re1 Pt1'
_cell_volume   84.39
_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  0.12  0.0  0.33  1.0
  Ca  Ca1  1  0.22  0.0  0.43  1.0
  Re  Re3  1  0.54  0.0  0.09  1.0
  Pt  Pt2  1  0.28  0.0  0.82  1.0

data_Ca2RePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.46
_cell_length_c   5.87
_cell_angle_alpha   109.96
_cell_angle_beta   104.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RePt
_chemical_formula_sum   'Ca2 Re1 Pt1'
_cell_volume   84.39
_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  0.33  0.12  1.0
  Ca  Ca1  1  0.0  0.43  0.22  1.0
  Re  Re2  1  0.0  0.09  0.54  1.0
  Pt  Pt3  1  0.0  0.82  0.28  1.0

Ca Ca Re Pt
Ca Ca Re Pt 0 1 o o o 1 3 o o o 2 3 o o - 