data_[Ca8La4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2746]
_cell_length_b [17.0339]
_cell_length_c [7.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2LaAs2]
_chemical_formula_sum '[Ca8 La4 As8]'
_cell_volume [570.2257]
_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  0.3243  0.4960  1
  Ca  Ca1  4  0.0000  0.4696  0.2146  1
  La  La2  4  0.0000  0.1313  0.3758  1
  As  As3  4  0.0000  0.0436  0.0045  1
  As  As4  4  0.0000  0.2914  0.1136  1
]