data_[Ca1In2Re1Os1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Re  1.9000  1.3500  0.7125
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1240]
_cell_length_b [5.1240]
_cell_length_c [4.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaIn2ReOs]
_chemical_formula_sum '[Ca1 In2 Re1 Os1]'
_cell_volume [128.4911]
_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  0.5000  1
  In  In1  2  0.0000  0.5000  0.0000  1
  Re  Re2  1  0.0000  0.0000  0.5000  1
  Os  Os3  1  0.0000  0.0000  0.0000  1
]