data_MnMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.56
_cell_angle_alpha   97.34
_cell_angle_beta   97.34
_cell_angle_gamma   46.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMoSe2
_chemical_formula_sum   'Mn1 Mo1 Se2'
_cell_volume   71.18
_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
  Mo  Mo1  1  0.51  0.0  0.75  1.0
  Se  Se2  1  0.84  0.0  0.52  1.0
  Se  Se3  1  0.18  0.0  0.99  1.0

data_MnMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.23
_cell_length_c   5.56
_cell_angle_alpha   97.34
_cell_angle_beta   90.0
_cell_angle_gamma   113.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMoSe2
_chemical_formula_sum   'Mn1 Mo1 Se2'
_cell_volume   71.18
_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
  Mo  Mo1  1  0.0  0.49  0.25  1.0
  Se  Se2  1  0.0  0.16  0.48  1.0
  Se  Se3  1  0.0  0.82  0.01  1.0

Mn Mo Se Se
Mn Mo Se Se 0 3 o o - 0 1 - o - 1 3 o o o 1 2 o o o 