data_[La1Zr2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.7960]
_cell_length_b [5.0191]
_cell_length_c [5.3044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LaZr2As]
_chemical_formula_sum '[La1 Zr2 As1]'
_cell_volume [100.1987]
_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
[
  La  La0  1  0.0000  0.5000  0.5000  1
  Zr  Zr1  2  0.3654  0.0000  0.2243  1
  As  As2  1  0.5000  0.5000  0.0000  1
]