data_[Mo2P2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [4.2751]
_cell_length_b [6.2548]
_cell_length_c [17.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [MoPS]
_chemical_formula_sum '[Mo2 P2 S2]'
_cell_volume [460.3285]
_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
[
  Mo  Mo0  2  0.2500  0.6256  0.5095  1
  P  P1  2  0.2500  0.2519  0.5596  1
  S  S2  2  0.2500  0.2895  0.4309  1
]