data_[Co3Re1B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Re  1.9000  1.3500  0.7125
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1260]
_cell_length_b [3.0320]
_cell_length_c [5.4148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Co3ReB4]
_chemical_formula_sum '[Co3 Re1 B4]'
_cell_volume [67.7174]
_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
[
  Co  Co0  1  0.1272  0.5000  0.8263  1.0
  Co  Co1  1  0.3716  0.5000  0.3201  1.0
  Co  Co2  1  0.8698  0.0000  0.1735  1.0
  Re  Re3  1  0.6306  0.0000  0.6792  1.0
  B  B4  1  0.1284  0.0000  0.5204  1.0
  B  B5  1  0.3669  0.0000  0.0447  1.0
  B  B6  1  0.6055  0.5000  0.9856  1.0
  B  B7  1  0.9001  0.5000  0.4503  1.0
]