data_Sc2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   114.83
_cell_angle_beta   114.83
_cell_angle_gamma   99.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GeSe
_chemical_formula_sum   'Sc2 Ge1 Se1'
_cell_volume   78.1
_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  Sc1  1  0.53  0.0  0.52  1.0
  Sc  Sc2  1  0.0  0.53  0.52  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.05  1.0

data_Sc2GeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   7.16
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   130.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2GeSe
_chemical_formula_sum   'Sc4 Ge2 Se2'
_cell_volume   156.19
_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  0.23  0.23  0.48  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.95  1.0

Sc Sc Ge Se
Sc Sc Ge Se 0 3 o o o 0 3 + o + 0 2 o o o 0 2 + o + 1 3 o + + 1 3 o o o 1 2 o + + 1 2 o o o 2 3 o o o 