data_[Mn2Mo2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9768]
_cell_length_b [3.1960]
_cell_length_c [5.8420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnMoS]
_chemical_formula_sum '[Mn2 Mo2 S2]'
_cell_volume [84.4157]
_cell_formula_units_Z [2]
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  0.3923  0.5000  0.9375  1
  Mn  Mn1  1  0.8695  0.5000  0.8724  1
  Mo  Mo2  1  0.0142  0.0000  0.5875  1
  Mo  Mo3  1  0.2781  0.0000  0.1829  1
  S  S4  1  0.5335  0.0000  0.6571  1
  S  S5  1  0.8450  0.5000  0.2424  1
]