data_[Ca2La2Ga6S14]
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
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2635]
_cell_length_b [9.6240]
_cell_length_c [9.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaLaGa3S7]
_chemical_formula_sum '[Ca2 La2 Ga6 S14]'
_cell_volume [584.2150]
_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
[
  Ca  Ca0  2  0.4598  0.3543  0.4206  1
  La  La1  2  0.4995  0.1524  0.8981  1
  Ga  Ga2  2  0.0076  0.0014  0.2423  1
  Ga  Ga3  2  0.0361  0.1466  0.6008  1
  Ga  Ga4  2  0.0457  0.8515  0.8995  1
  S  S5  2  0.2084  0.9780  0.7302  1
  S  S6  2  0.2239  0.0973  0.4054  1
  S  S7  2  0.2270  0.3363  0.6835  1
  S  S8  2  0.2287  0.6506  0.8568  1
  S  S9  2  0.2527  0.9281  0.0859  1
  S  S10  2  0.3098  0.3579  0.1076  1
  S  S11  2  0.3184  0.6455  0.3892  1
]