data_[Zr12Ga4C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7924]
_cell_length_b [7.0993]
_cell_length_c [10.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr6Ga2C]
_chemical_formula_sum '[Zr12 Ga4 C2]'
_cell_volume [359.5958]
_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
[
  Zr  Zr0  4  0.1192  0.1679  0.4559  1.0
  Zr  Zr1  4  0.3081  0.7015  0.4519  1.0
  Zr  Zr2  4  0.3606  0.0264  0.2451  1.0
  Ga  Ga3  4  0.1824  0.1098  0.7558  1.0
  C  C4  2  0.5000  0.0000  0.5000  1.0
]