data_CaPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   110.91
_cell_angle_beta   110.91
_cell_angle_gamma   106.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtSe2
_chemical_formula_sum   'Ca1 Pt1 Se2'
_cell_volume   91.25
_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
  Pt  Pt1  1  0.0  0.0  0.94  1.0
  Se  Se2  1  0.79  0.0  0.0  1.0
  Se  Se3  1  0.0  0.79  0.0  1.0

data_CaPtSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   7.88
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   126.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaPtSe2
_chemical_formula_sum   'Ca2 Pt2 Se4'
_cell_volume   182.5
_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
  Pt  Pt1  2  0.06  0.0  0.06  1.0
  Se  Se2  4  0.39  0.39  0.0  1.0

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