data_[Ca2Pr1Ho1S4]
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
  Ho  1.2300  1.7500  1.0410
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9028]
_cell_length_b [3.9891]
_cell_length_c [6.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2PrHoS4]
_chemical_formula_sum '[Ca2 Pr1 Ho1 S4]'
_cell_volume [182.2793]
_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  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Pr  Pr2  1  0.5000  0.5000  0.0000  1.0
  Ho  Ho3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2385  0.0000  0.7456  1.0
  S  S5  2  0.2399  0.5000  0.2471  1.0
]