data_[Mg1V2C4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4474]
_cell_length_b [5.9830]
_cell_length_c [7.7081]
_cell_angle_alpha [87.7856]
_cell_angle_beta [88.4671]
_cell_angle_gamma [87.9923]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgV2(CO3)4]
_chemical_formula_sum '[Mg1 V2 C4 O12]'
_cell_volume [204.7587]
_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
[
  Mg  Mg0  1  0.5000  0.0000  0.5000  1.0
  V  V1  1  0.0000  0.5000  0.5000  1.0
  V  V2  1  0.5000  0.0000  0.0000  1.0
  C  C3  2  0.0062  0.8706  0.7499  1.0
  C  C4  2  0.4989  0.3580  0.7432  1.0
  O  O5  2  0.1367  0.8049  0.6031  1.0
  O  O6  2  0.1494  0.8641  0.8892  1.0
  O  O7  2  0.2521  0.5456  0.2805  1.0
  O  O8  2  0.2749  0.0608  0.2525  1.0
  O  O9  2  0.3393  0.3080  0.6050  1.0
  O  O10  2  0.3965  0.2991  0.8934  1.0
]