data_CaYPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   7.32
_cell_angle_alpha   32.14
_cell_angle_beta   32.14
_cell_angle_gamma   32.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYPt2
_chemical_formula_sum   'Ca1 Y1 Pt2'
_cell_volume   98.64
_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
  Y  Y3  1  0.0  0.0  0.4  1.0
  Pt  Pt1  1  0.0  0.0  0.11  1.0
  Pt  Pt2  1  0.0  0.0  0.69  1.0

data_CaYPt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.02
_cell_length_b   4.05
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   108.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaYPt2
_chemical_formula_sum   'Ca2 Y2 Pt4'
_cell_volume   197.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Y  Y1  2  0.0  0.0  0.6  1.0
  Pt  Pt2  2  0.0  0.0  0.31  1.0
  Pt  Pt3  2  0.0  0.0  0.89  1.0

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