data_[Ca4Te4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7282]
_cell_length_b [5.3483]
_cell_length_c [8.6866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTeC]
_chemical_formula_sum '[Ca4 Te4 C4]'
_cell_volume [302.3169]
_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
[
  Ca  Ca0  4  0.2199  0.0000  0.6726  1
  Te  Te1  4  0.1467  0.0000  0.1441  1
  C  C2  4  0.0000  0.3812  0.5000  1
]