data_MgMn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn2Se
_chemical_formula_sum   'Mg1 Mn2 Se1'
_cell_volume   67.7
_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
  Mg  Mg0  1  0.0  0.0  0.74  1.0
  Mn  Mn1  1  0.02  0.0  0.86  1.0
  Mn  Mn2  1  0.0  0.0  0.38  1.0
  Se  Se3  1  0.02  0.0  0.87  1.0

data_MgMn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.04
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgMn2Se
_chemical_formula_sum   'Mg2 Mn4 Se2'
_cell_volume   135.4
_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, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-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
  Mg  Mg0  2  0.0  0.0  0.74  1.0
  Mn  Mn1  2  0.0  0.0  0.38  1.0
  Mn  Mn2  2  0.01  0.0  0.86  1.0
  Se  Se3  2  0.01  0.0  0.87  1.0

Mg Mn Mn Se
Mg Mn Mn Se 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 2 o + o 2 2 + o o 2 3 o o o 