data_[Li6Ca6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1758]
_cell_length_b [4.2814]
_cell_length_c [12.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCaAs]
_chemical_formula_sum '[Li6 Ca6 As6]'
_cell_volume [378.6930]
_cell_formula_units_Z [6]
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
[
  Li  Li0  2  0.0015  0.7500  0.0887  1
  Li  Li1  2  0.1439  0.7500  0.4586  1
  Li  Li2  2  0.3512  0.2500  0.7959  1
  Ca  Ca3  2  0.0188  0.7500  0.6997  1
  Ca  Ca4  2  0.3391  0.2500  0.0808  1
  Ca  Ca5  2  0.4799  0.2500  0.3742  1
  As  As6  2  0.2336  0.2500  0.5730  1
  As  As7  2  0.2347  0.7500  0.9082  1
  As  As8  2  0.2679  0.7500  0.2478  1
]