data_Sc2Pt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   135.94
_cell_angle_beta   135.94
_cell_angle_gamma   64.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Pt2Se
_chemical_formula_sum   'Sc2 Pt2 Se1'
_cell_volume   109.05
_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
  Sc  Sc2  1  0.0  0.29  0.59  1.0
  Sc  Sc3  1  0.29  0.0  0.59  1.0
  Pt  Pt0  1  0.0  0.0  0.48  1.0
  Pt  Pt1  1  0.0  0.0  0.89  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_Sc2Pt2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   122.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2Pt2Se
_chemical_formula_sum   'Sc4 Pt4 Se2'
_cell_volume   218.1
_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
  Sc  Sc0  4  0.06  0.35  0.7  1.0
  Pt  Pt1  2  0.02  0.5  0.52  1.0
  Pt  Pt2  2  0.11  0.0  0.11  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Sc Sc Pt Pt Se