data_CaPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   4.01
_cell_angle_alpha   90.6
_cell_angle_beta   90.6
_cell_angle_gamma   37.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtSe2
_chemical_formula_sum   'Ca1 Pt1 Se2'
_cell_volume   87.4
_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  0.99  0.0  0.5  1.0
  Pt  Pt1  1  0.57  0.0  0.52  1.0
  Se  Se2  1  0.06  0.0  0.49  1.0
  Se  Se3  1  0.79  0.0  0.51  1.0

data_CaPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.01
_cell_length_c   6.01
_cell_angle_alpha   90.6
_cell_angle_beta   108.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtSe2
_chemical_formula_sum   'Ca1 Pt1 Se2'
_cell_volume   87.4
_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  0.5  0.99  1.0
  Pt  Pt1  1  0.0  0.52  0.57  1.0
  Se  Se2  1  0.0  0.49  0.06  1.0
  Se  Se3  1  0.0  0.51  0.79  1.0

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