data_[Zr12Ga6C2]
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 [5.7890]
_cell_length_b [7.3107]
_cell_length_c [10.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr6Ga3C]
_chemical_formula_sum '[Zr12 Ga6 C2]'
_cell_volume [393.6751]
_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  0.0884  0.0450  0.2314  1
  Zr  Zr1  4  0.1747  0.7079  0.0565  1
  Zr  Zr2  4  0.3897  0.1521  0.0505  1
  Ga  Ga3  4  0.3333  0.1118  0.7410  1
  Ga  Ga4  2  0.5000  0.0000  0.5000  1
  C  C5  2  0.0000  0.0000  0.0000  1
]