data_[Er12Ga2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ga  1.8100  1.3000  0.7600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2616]
_cell_length_b [3.9095]
_cell_length_c [7.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6GaP2S3]
_chemical_formula_sum '[Er12 Ga2 P4 S6]'
_cell_volume [524.2215]
_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
[
  Er  Er0  4  0.0011  0.0000  0.2552  1.0
  Er  Er1  4  0.1670  0.5000  0.0886  1.0
  Er  Er2  4  0.1699  0.5000  0.5784  1.0
  Ga  Ga3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1671  0.0000  0.3350  1.0
  S  S5  4  0.1687  0.0000  0.8314  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]