data_[Ca1Be1Re2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0972]
_cell_length_b [3.0972]
_cell_length_c [7.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaBeRe2]
_chemical_formula_sum '[Ca1 Be1 Re2]'
_cell_volume [67.3933]
_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  0.7426  1
  Be  Be1  1  0.0000  0.0000  0.4254  1
  Re  Re2  1  0.0000  0.0000  0.0648  1
  Re  Re3  1  0.5000  0.5000  0.2672  1
]