data_[Cr4Ga4As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0561]
_cell_length_b [3.0000]
_cell_length_c [5.8853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrGaAs]
_chemical_formula_sum '[Cr4 Ga4 As4]'
_cell_volume [195.1774]
_cell_formula_units_Z [4]
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  0.2194  0.5000  0.4896  1
  Cr  Cr1  2  0.4635  0.5000  0.4834  1
  Ga  Ga2  2  0.1173  0.0000  0.7927  1
  Ga  Ga3  2  0.3628  0.0000  0.1910  1
  As  As4  2  0.1216  0.0000  0.2109  1
  As  As5  2  0.3590  0.0000  0.7465  1
]