data_MoPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPtSe2
_chemical_formula_sum   'Mo1 Pt1 Se2'
_cell_volume   77.53
_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
  Mo  Mo0  1  0.0  0.0  0.49  1.0
  Pt  Pt1  1  0.48  0.48  0.33  1.0
  Se  Se2  1  0.0  0.0  0.38  1.0
  Se  Se3  1  0.48  0.48  0.93  1.0

data_MoPtSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoPtSe2
_chemical_formula_sum   'Mo2 Pt2 Se4'
_cell_volume   155.06
_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
  Mo  Mo0  2  0.0  0.0  0.49  1.0
  Pt  Pt1  2  0.48  0.0  0.33  1.0
  Se  Se2  2  0.0  0.0  0.38  1.0
  Se  Se3  2  0.48  0.0  0.93  1.0

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