data_[Ca1Te2As1]
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 [Pm]
_cell_length_a [4.4698]
_cell_length_b [4.7319]
_cell_length_c [6.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaTe2As]
_chemical_formula_sum '[Ca1 Te2 As1]'
_cell_volume [125.6556]
_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
[
  Ca  Ca0  1  0.4305  0.5000  0.7970  1
  Te  Te1  1  0.6439  0.5000  0.3485  1
  Te  Te2  1  0.9691  0.0000  0.8934  1
  As  As3  1  0.9565  0.0000  0.4611  1
]