data_MnAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.77
_cell_angle_alpha   94.85
_cell_angle_beta   94.85
_cell_angle_gamma   48.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsSe2
_chemical_formula_sum   'Mn1 As1 Se2'
_cell_volume   71.42
_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  0.1  0.0  0.37  1.0
  Se  Se2  1  0.48  0.0  0.45  1.0
  Se  Se3  1  0.72  0.0  0.3  1.0

data_MnAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.75
_cell_length_c   6.77
_cell_angle_alpha   94.85
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsSe2
_chemical_formula_sum   'Mn1 As1 Se2'
_cell_volume   71.42
_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  Mn0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.9  0.63  1.0
  Se  Se2  1  0.0  0.28  0.7  1.0
  Se  Se3  1  0.0  0.52  0.55  1.0

Mn As Se Se