data_MnGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   141.04
_cell_angle_beta   141.04
_cell_angle_gamma   56.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGe2Se
_chemical_formula_sum   'Mn1 Ge2 Se1'
_cell_volume   75.11
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.92  0.0  0.54  1.0
  Ge  Ge1  1  0.0  0.92  0.54  1.0
  Se  Se3  1  0.0  0.0  0.08  1.0

data_MnGe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   118.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnGe2Se
_chemical_formula_sum   'Mn2 Ge4 Se2'
_cell_volume   150.22
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  4  0.46  0.46  0.38  1.0
  Se  Se2  2  0.0  0.0  0.92  1.0

Mn Ge Ge Se
Mn Ge Ge Se 0 3 o o o 1 2 + - o 