data_[Sc12Ga2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8287]
_cell_length_b [3.7930]
_cell_length_c [7.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6GaP2Se3]
_chemical_formula_sum '[Sc12 Ga2 P4 Se6]'
_cell_volume [483.6391]
_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
[
  Sc  Sc0  4  0.0039  0.0000  0.2511  1.0
  Sc  Sc1  4  0.1657  0.5000  0.0973  1.0
  Sc  Sc2  4  0.1732  0.5000  0.5703  1.0
  Ga  Ga3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1667  0.0000  0.3339  1.0
  Se  Se5  4  0.1671  0.0000  0.8313  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]