data_[Ca1Tb2Sc1As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0665]
_cell_length_b [4.0828]
_cell_length_c [7.1641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaTb2ScAs4]
_chemical_formula_sum '[Ca1 Tb2 Sc1 As4]'
_cell_volume [194.9961]
_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  0.5000  0.5000  0.0000  1.0
  Tb  Tb1  1  0.0000  0.0000  0.0000  1.0
  Tb  Tb2  1  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  1  0.5000  0.0000  0.5000  1.0
  As  As4  2  0.2506  0.0000  0.7385  1.0
  As  As5  2  0.2588  0.5000  0.2624  1.0
]