data_[Ca1Tm1Re2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9162]
_cell_length_b [5.9162]
_cell_length_c [6.6961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaTm(ReO4)2]
_chemical_formula_sum '[Ca1 Tm1 Re2 O8]'
_cell_volume [202.9715]
_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  1  0.0000  0.0000  0.0000  1
  Tm  Tm1  1  0.0000  0.0000  0.5000  1
  Re  Re2  2  0.3333  0.6667  0.8015  1
  O  O3  6  0.1605  0.3210  0.7218  1
  O  O4  2  0.3333  0.6667  0.0668  1
]