data_[Ca4Er4Zn4As8]
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
  Zn  1.6500  1.3500  0.8800
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1288]
_cell_length_b [16.8639]
_cell_length_c [6.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaErZnAs2]
_chemical_formula_sum '[Ca4 Er4 Zn4 As8]'
_cell_volume [458.0048]
_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  0.0000  0.2981  0.9234  1
  Er  Er1  4  0.0000  0.4778  0.2372  1
  Zn  Zn2  4  0.0000  0.1032  0.0730  1
  As  As3  4  0.0000  0.0731  0.4511  1
  As  As4  4  0.0000  0.3301  0.4497  1
]