data_Ca2RuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuPt
_chemical_formula_sum   'Ca2 Ru1 Pt1'
_cell_volume   81.96
_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  0.64  0.98  0.57  1.0
  Ca  Ca1  1  0.64  0.02  0.57  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.29  0.0  0.0  1.0

data_Ca2RuPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   100.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuPt
_chemical_formula_sum   'Ca2 Ru1 Pt1'
_cell_volume   81.96
_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  0.57  0.64  0.02  1.0
  Ca  Ca1  1  0.57  0.64  0.98  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  -0.0  0.29  0.0  1.0

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