data_MnMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   7.62
_cell_angle_alpha   23.34
_cell_angle_beta   23.34
_cell_angle_gamma   23.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMoSe2
_chemical_formula_sum   'Mn1 Mo1 Se2'
_cell_volume   60.92
_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  0.0  0.11  1.0
  Se  Se2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.0  0.0  0.56  1.0

data_MnMoSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   3.08
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   103.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnMoSe2
_chemical_formula_sum   'Mn2 Mo2 Se4'
_cell_volume   121.84
_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
  Mo  Mo1  2  0.0  0.0  0.89  1.0
  Se  Se2  2  0.0  0.0  0.34  1.0
  Se  Se3  2  0.0  0.0  0.44  1.0

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