data_MnAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   11.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsSe2
_chemical_formula_sum   'Mn1 As1 Se2'
_cell_volume   92.44
_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  Mn1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.83  1.0
  Se  Se2  1  0.97  0.0  0.53  1.0
  Se  Se3  1  0.97  0.0  0.13  1.0

data_MnAsSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   11.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnAsSe2
_chemical_formula_sum   'Mn1 As1 Se2'
_cell_volume   92.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Mn0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.0  0.83  1.0
  Se  Se2  1  0.97  0.0  0.13  1.0
  Se  Se3  1  0.97  0.0  0.53  1.0

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