data_[Mn4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8183]
_cell_length_b [20.6584]
_cell_length_c [6.2692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnGaSe3]
_chemical_formula_sum '[Mn4 Ga4 Se12]'
_cell_volume [494.5144]
_cell_formula_units_Z [4]
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  4  0.0000  0.3268  0.9873  1.0
  Ga  Ga1  4  0.0000  0.1270  0.0572  1.0
  Se  Se2  4  0.0000  0.1154  0.6759  1.0
  Se  Se3  4  0.0000  0.2298  0.2630  1.0
  Se  Se4  4  0.0000  0.4270  0.7224  1.0
]