data_[Cr3Ga1B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ga  1.8100  1.3000  0.7600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.9452]
_cell_length_b [2.9496]
_cell_length_c [8.0689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Cr3GaB4]
_chemical_formula_sum '[Cr3 Ga1 B4]'
_cell_volume [70.0956]
_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
[
  Cr  Cr0  2  0.5000  0.5000  0.2028  1
  Cr  Cr1  1  0.0000  0.5000  0.5000  1
  Ga  Ga2  1  0.0000  0.0000  0.0000  1
  B  B3  2  0.0000  0.0000  0.2786  1
  B  B4  2  0.5000  0.0000  0.3917  1
]