data_[Ca1Pr2Y1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9590]
_cell_length_b [4.0048]
_cell_length_c [7.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaPr2YS4]
_chemical_formula_sum '[Ca1 Pr2 Y1 S4]'
_cell_volume [185.9629]
_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
[
  Ca  Ca0  1  0.5000  0.5000  0.0000  1.0
  Pr  Pr1  1  0.0000  0.5000  0.5000  1.0
  Pr  Pr2  1  0.5000  0.0000  0.5000  1.0
  Y  Y3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2434  0.5000  0.2337  1.0
  S  S5  2  0.2521  0.0000  0.7639  1.0
]