data_Ca2RuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   136.06
_cell_angle_beta   136.06
_cell_angle_gamma   63.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuPt
_chemical_formula_sum   'Ca2 Ru1 Pt1'
_cell_volume   82.35
_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  0.09  0.37  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.73  1.0
  Pt  Pt2  1  0.09  0.0  0.37  1.0

data_Ca2RuPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.58
_cell_angle_alpha   111.97
_cell_angle_beta   111.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuPt
_chemical_formula_sum   'Ca2 Ru1 Pt1'
_cell_volume   82.35
_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
  Ca  Ca1  1  0.72  0.09  0.72  1.0
  Ru  Ru2  1  0.27  0.0  0.27  1.0
  Pt  Pt3  1  0.63  0.0  0.72  1.0

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