data_[Sr1Ca2Ce1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1139]
_cell_length_b [4.0885]
_cell_length_c [7.1358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCa2CeS4]
_chemical_formula_sum '[Sr1 Ca2 Ce1 S4]'
_cell_volume [195.7777]
_cell_formula_units_Z [1]
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
[
  Sr  Sr0  1  0.0000  0.0000  0.0000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Ca  Ca2  1  0.5000  0.5000  0.0000  1
  Ce  Ce3  1  0.0000  0.5000  0.5000  1
  S  S4  2  0.2570  0.0000  0.7476  1
  S  S5  2  0.2594  0.5000  0.2598  1
]