data_GaPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   129.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPtSe2
_chemical_formula_sum   'Ga1 Pt1 Se2'
_cell_volume   104.31
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.84  0.0  0.28  1.0
  Se  Se3  1  0.84  0.0  0.01  1.0

data_GaPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.3
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPtSe2
_chemical_formula_sum   'Ga1 Pt1 Se2'
_cell_volume   104.31
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.0  0.84  0.01  1.0
  Se  Se3  1  0.0  0.84  0.28  1.0

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