data_[Ca2Te2As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1130]
_cell_length_b [4.1099]
_cell_length_c [10.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTeAs]
_chemical_formula_sum '[Ca2 Te2 As2]'
_cell_volume [170.1733]
_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
[
  Ca  Ca0  2  0.3954  0.7500  0.2808  1
  Te  Te1  2  0.1763  0.7500  0.8679  1
  As  As2  2  0.0443  0.7500  0.5937  1
]