data_[Ca4Re2Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3098]
_cell_length_b [3.2411]
_cell_length_c [5.2101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2ReSe]
_chemical_formula_sum '[Ca4 Re2 Se2]'
_cell_volume [182.2027]
_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  2  0.2786  0.5000  0.3053  1
  Ca  Ca1  2  0.4736  0.5000  0.9459  1
  Re  Re2  2  0.0422  0.5000  0.4914  1
  Se  Se3  2  0.2056  0.0000  0.7573  1
]