data_[Ca1Re1Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7870]
_cell_length_b [3.8318]
_cell_length_c [6.7463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaReOs2]
_chemical_formula_sum '[Ca1 Re1 Os2]'
_cell_volume [72.0449]
_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  0.5000  0.5000  0.7603  1
  Re  Re1  1  0.0000  0.0000  0.4302  1
  Os  Os2  1  0.0000  0.0000  0.0509  1
  Os  Os3  1  0.5000  0.5000  0.2585  1
]