data_[Ca1Er1Th2Sb4]
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
  Th  1.3000  1.8000  1.0800
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6888]
_cell_length_b [4.4856]
_cell_length_c [7.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaEr(ThSb2)2]
_chemical_formula_sum '[Ca1 Er1 Th2 Sb4]'
_cell_volume [252.8925]
_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
  Er  Er1  1  0.0000  0.0000  0.0000  1
  Th  Th2  1  0.5000  0.0000  0.5000  1
  Th  Th3  1  0.5000  0.5000  0.0000  1
  Sb  Sb4  2  0.2425  0.5000  0.2444  1
  Sb  Sb5  2  0.2469  0.0000  0.7524  1
]