data_[Ca2La1Re1O8]
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
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3422]
_cell_length_b [5.3103]
_cell_length_c [6.7238]
_cell_angle_alpha [89.7218]
_cell_angle_beta [71.6680]
_cell_angle_gamma [89.5621]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2LaReO8]
_chemical_formula_sum '[Ca2 La1 Re1 O8]'
_cell_volume [147.1666]
_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
[
  Ca  Ca0  2  0.1766  0.5041  0.2040  1
  La  La1  1  0.5000  0.0000  0.5000  1
  Re  Re2  1  0.0000  0.0000  0.0000  1
  O  O3  2  0.0924  0.9917  0.2679  1
  O  O4  2  0.2956  0.2593  0.8867  1
  O  O5  2  0.3174  0.7596  0.8747  1
  O  O6  2  0.3284  0.5040  0.5046  1
]