data_[Li2Ca1Mo1Cl8]
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
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4229]
_cell_length_b [6.7400]
_cell_length_c [7.9110]
_cell_angle_alpha [72.0569]
_cell_angle_beta [88.2490]
_cell_angle_gamma [77.9012]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CaMoCl8]
_chemical_formula_sum '[Li2 Ca1 Mo1 Cl8]'
_cell_volume [318.3665]
_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
[
  Li  Li0  2  0.4522  0.3535  0.6837  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1089  0.2301  0.7172  1.0
  Cl  Cl4  2  0.1183  0.2094  0.1570  1.0
  Cl  Cl5  2  0.3433  0.7762  0.0382  1.0
  Cl  Cl6  2  0.3828  0.7290  0.5604  1.0
]