data_Ca2ZnPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   133.44
_cell_angle_beta   133.44
_cell_angle_gamma   67.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnPt
_chemical_formula_sum   'Ca2 Zn1 Pt1'
_cell_volume   88.58
_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  0.19  0.3  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.6  1.0
  Pt  Pt2  1  0.19  0.0  0.3  1.0

data_Ca2ZnPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.55
_cell_angle_alpha   113.28
_cell_angle_beta   113.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnPt
_chemical_formula_sum   'Ca2 Zn1 Pt1'
_cell_volume   88.58
_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  0.11  0.3  0.11  1.0
  Zn  Zn2  1  0.6  0.6  0.6  1.0
  Pt  Pt3  1  0.3  0.11  0.11  1.0

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