data_[Ca2La6Os2]
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
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8796]
_cell_length_b [7.6935]
_cell_length_c [7.9737]
_cell_angle_alpha [74.2857]
_cell_angle_beta [89.0561]
_cell_angle_gamma [64.0454]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLa3Os]
_chemical_formula_sum '[Ca2 La6 Os2]'
_cell_volume [362.7382]
_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  1  0.7309  0.4978  0.0504  1.0
  Ca  Ca1  1  0.8094  0.0042  0.9239  1.0
  La  La2  1  0.2353  0.5028  0.2888  1.0
  La  La3  1  0.2450  0.4910  0.8097  1.0
  La  La4  1  0.3142  0.0012  0.6788  1.0
  La  La5  1  0.3152  0.9961  0.1845  1.0
  La  La6  1  0.7408  0.4965  0.5497  1.0
  La  La7  1  0.8180  0.0008  0.4276  1.0
  Os  Os8  1  0.2809  0.7433  0.4847  1.0
  Os  Os9  1  0.5103  0.2663  0.6019  1.0
]