data_[Er1Ni3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9491]
_cell_length_b [5.0924]
_cell_length_c [19.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [111.8193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er(NiAs)3]
_chemical_formula_sum '[Er1 Ni3 As3]'
_cell_volume [372.8324]
_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
[
  Er  Er0  1  0.7250  0.3385  0.5240  1
  Ni  Ni1  1  0.1985  0.6281  0.6202  1
  Ni  Ni2  1  0.2465  0.3915  0.4160  1
  Ni  Ni3  1  0.4615  0.7641  0.5079  1
  As  As4  1  0.0411  0.9312  0.4519  1
  As  As5  1  0.8159  0.5378  0.3713  1
  As  As6  1  0.8162  0.8626  0.6086  1
]