data_[Er10Zr2As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [6.9946]
_cell_length_b [12.1065]
_cell_length_c [6.9956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er5ZrAs6]
_chemical_formula_sum '[Er10 Zr2 As12]'
_cell_volume [558.4628]
_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
[
  Er  Er0  4  0.0000  0.1687  0.5000  1
  Er  Er1  4  0.0000  0.3340  0.0000  1
  Er  Er2  2  0.0000  0.5000  0.5000  1
  Zr  Zr3  2  0.0000  0.0000  0.0000  1
  As  As4  8  0.2448  0.1633  0.2451  1
  As  As5  4  0.2437  0.0000  0.7530  1
]