data_[Ca6Er4Zr2As12]
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
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0920]
_cell_length_b [12.3475]
_cell_length_c [7.2267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Er2ZrAs6]
_chemical_formula_sum '[Ca6 Er4 Zr2 As12]'
_cell_volume [596.7945]
_cell_formula_units_Z [2]
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  0.1694  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Er  Er2  4  0.0000  0.3338  0.0000  1.0
  Zr  Zr3  2  0.0000  0.0000  0.0000  1.0
  As  As4  8  0.2379  0.1611  0.2299  1.0
  As  As5  4  0.2447  0.0000  0.7688  1.0
]