data_[Ca2Zr2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1551]
_cell_length_b [3.8341]
_cell_length_c [6.6965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaZrAs]
_chemical_formula_sum '[Ca2 Zr2 As2]'
_cell_volume [154.7100]
_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  1  0.0281  0.5000  0.5659  1
  Ca  Ca1  1  0.5596  0.0000  0.7038  1
  Zr  Zr2  1  0.1781  0.0000  0.1275  1
  Zr  Zr3  1  0.6830  0.0000  0.1917  1
  As  As4  1  0.4516  0.5000  0.3695  1
  As  As5  1  0.8673  0.5000  0.9716  1
]