data_[Ca4Er4Ga4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6482]
_cell_length_b [7.8548]
_cell_length_c [10.9766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaErGaS4]
_chemical_formula_sum '[Ca4 Er4 Ga4 S16]'
_cell_volume [659.4157]
_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
[
  Ca  Ca0  4  0.2500  0.2500  0.7500  1.0
  Er  Er1  4  0.0000  0.0000  0.0000  1.0
  Ga  Ga2  4  0.0000  0.2500  0.3655  1.0
  S  S3  8  0.0000  0.0071  0.2466  1.0
  S  S4  8  0.2488  0.2500  0.0053  1.0
]